8CXA

Crystal Structure of 3-oxoacyl-[acyl-carrier-protein] reductase from Mycobacterium smegmatis with bound NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	60.860, 128.780, 60.900
Unit cell angles	90.00, 96.03, 90.00

Refinement procedure

Resolution	45.250 - 1.650
R-factor	0.1578
Rwork	0.157
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ew8
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.250	45.250	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.040	0.022	0.413
Rmeas	0.047	0.027	0.515
Total number of observations	344196
Number of reflections	110664	1193	8034
<I/σ(I)>	15.41	38.92	2.18
Completeness [%]	99.1	92.8	96.7
Redundancy	3.11	3.168	2.693
CC(1/2)	0.999	0.998	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Protein at 28.58 mg/mL was mixed 1:1 (0.4 uL protein and 0.4 uL precipitant) with 12.5% w/v PEG 1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 0.03M magnesium chloride, 0.03M calcium chloride, and 0.1M MOPS/HEPES-Na pH 7.5 (Morpheus A8). Tray: 320494. Cryo: Direct. Puck: ndu6-9